Molecule

ID:38283

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂
Molecular Mass
279.72216
Exact Mass
279.07745438
Charge
0
InChI
InChI=1S/C13H13N3O2.ClH/c14-7-8-2-1-3-9(6-8)12-11-10(18-16-12)4-5-15-13(11)17;/h1-3,6H,4-5,7,14H2,(H,15,17);1H
InChIKey
AYVSSKRDTYQZQC-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)c1noc2c1C(=O)NCC2.Cl
Isomeric Smiles
c12c(noc2CCNC1=O)c1cc(CN)ccc1.Cl
Calculated Properties
JChem
Acid pKa
13.192593
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6676307
LogD (pH = 7.4)
-1.6060541
Log P
0.30213985
Molar Refractivity
68.0102
Polarizability
26.416857
Polar Surface Area
81.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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